FAIRMol

Z49890540

ID 228

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1sc2nc[nH]/c(=N\N=C/c3c(O)ccc4ccccc34)c2c1C

Formula: C19H16N4OS | MW: 348.431

LogP: 4.034840000000003 | TPSA: 73.63

HBA/HBD: 5/2 | RotB: 2

InChIKey: ZHLIBGVCPIYWGR-AFPJDJCSSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Phenol Imine

Ring system

Benzene ×2 Pyrimidine Thiophene Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.133780-
DOCK_BASE_INTER_RANK-1.029090-
DOCK_BASE_INTER_RANK-1.139780-
DOCK_BASE_INTER_RANK-1.271350-
DOCK_BASE_INTER_RANK-1.056660-
DOCK_BASE_INTER_RANK-0.887757-
DOCK_BASE_INTER_RANK-0.830152-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.587458-
DOCK_FINAL_RANK1.219436-
DOCK_FINAL_RANK4.478348-
DOCK_FINAL_RANK0.114301-
DOCK_FINAL_RANK1.800618-
DOCK_FINAL_RANK3.443168-
DOCK_FINAL_RANK0.879136-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638722-
DOCK_MAX_CLASH_OVERLAP0.638623-
DOCK_MAX_CLASH_OVERLAP0.681702-
DOCK_MAX_CLASH_OVERLAP0.681614-
DOCK_MAX_CLASH_OVERLAP0.681738-
DOCK_MAX_CLASH_OVERLAP0.638619-
DOCK_MAX_CLASH_OVERLAP0.638658-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.568939-
DOCK_PRE_RANK1.189647-
DOCK_PRE_RANK4.463326-
DOCK_PRE_RANK0.096699-
DOCK_PRE_RANK1.781147-
DOCK_PRE_RANK3.423029-
DOCK_PRE_RANK0.838066-
DOCK_PRIMARY_POSE_ID612-
DOCK_PRIMARY_POSE_ID1279-
DOCK_PRIMARY_POSE_ID1966-
DOCK_PRIMARY_POSE_ID4665-
DOCK_PRIMARY_POSE_ID6013-
DOCK_PRIMARY_POSE_ID9407-
DOCK_PRIMARY_POSE_ID12137-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ILE45;B:MET53;B:PRO50;B:PRO88;B:SER44;B:SER86;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LYS51;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDC(=NN=c1[nH]cnc2sccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NN=c1[nH]cnc2sccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1ncnc2sccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1ncnc2sccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1ncnc2sccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NN=c1[nH]cnc2sccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NN=c1[nH]cnc2sccc12)c1cccc2ccccc12-
DOCK_SCORE-28.217600-
DOCK_SCORE-25.511300-
DOCK_SCORE-27.431400-
DOCK_SCORE-29.738200-
DOCK_SCORE-24.472200-
DOCK_SCORE-22.432300-
DOCK_SCORE-18.689900-
DOCK_SCORE_INTER-28.344500-
DOCK_SCORE_INTER-25.727200-
DOCK_SCORE_INTER-28.494400-
DOCK_SCORE_INTER-31.783700-
DOCK_SCORE_INTER-26.416400-
DOCK_SCORE_INTER-22.193900-
DOCK_SCORE_INTER-20.753800-
DOCK_SCORE_INTER_KCAL-6.769970-
DOCK_SCORE_INTER_KCAL-6.144839-
DOCK_SCORE_INTER_KCAL-6.805773-
DOCK_SCORE_INTER_KCAL-7.591410-
DOCK_SCORE_INTER_KCAL-6.309451-
DOCK_SCORE_INTER_KCAL-5.300924-
DOCK_SCORE_INTER_KCAL-4.956962-
DOCK_SCORE_INTER_NORM-1.133780-
DOCK_SCORE_INTER_NORM-1.029090-
DOCK_SCORE_INTER_NORM-1.139780-
DOCK_SCORE_INTER_NORM-1.271350-
DOCK_SCORE_INTER_NORM-1.056660-
DOCK_SCORE_INTER_NORM-0.887757-
DOCK_SCORE_INTER_NORM-0.830152-
DOCK_SCORE_INTRA0.126911-
DOCK_SCORE_INTRA0.215911-
DOCK_SCORE_INTRA1.063020-
DOCK_SCORE_INTRA2.045490-
DOCK_SCORE_INTRA1.944210-
DOCK_SCORE_INTRA-0.238366-
DOCK_SCORE_INTRA2.063880-
DOCK_SCORE_INTRA_KCAL0.030312-
DOCK_SCORE_INTRA_KCAL0.051569-
DOCK_SCORE_INTRA_KCAL0.253898-
DOCK_SCORE_INTRA_KCAL0.488557-
DOCK_SCORE_INTRA_KCAL0.464367-
DOCK_SCORE_INTRA_KCAL-0.056933-
DOCK_SCORE_INTRA_KCAL0.492949-
DOCK_SCORE_INTRA_NORM0.005076-
DOCK_SCORE_INTRA_NORM0.008636-
DOCK_SCORE_INTRA_NORM0.042521-
DOCK_SCORE_INTRA_NORM0.081820-
DOCK_SCORE_INTRA_NORM0.077769-
DOCK_SCORE_INTRA_NORM-0.009535-
DOCK_SCORE_INTRA_NORM0.082555-
DOCK_SCORE_KCAL-6.739661-
DOCK_SCORE_KCAL-6.093272-
DOCK_SCORE_KCAL-6.551880-
DOCK_SCORE_KCAL-7.102850-
DOCK_SCORE_KCAL-5.845087-
DOCK_SCORE_KCAL-5.357865-
DOCK_SCORE_KCAL-4.464008-
DOCK_SCORE_NORM-1.128700-
DOCK_SCORE_NORM-1.020450-
DOCK_SCORE_NORM-1.097250-
DOCK_SCORE_NORM-1.189530-
DOCK_SCORE_NORM-0.978888-
DOCK_SCORE_NORM-0.897292-
DOCK_SCORE_NORM-0.747597-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_FORMULAC19H16N4OS-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP4.034840-
DOCK_SOURCE_LOGP4.034840-
DOCK_SOURCE_LOGP4.612940-
DOCK_SOURCE_LOGP4.612940-
DOCK_SOURCE_LOGP4.612940-
DOCK_SOURCE_LOGP4.034840-
DOCK_SOURCE_LOGP4.034840-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_MW348.431000-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_NAMEZ49890540-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA73.630000-
DOCK_SOURCE_TPSA73.630000-
DOCK_SOURCE_TPSA70.400000-
DOCK_SOURCE_TPSA70.400000-
DOCK_SOURCE_TPSA70.400000-
DOCK_SOURCE_TPSA73.630000-
DOCK_SOURCE_TPSA73.630000-
DOCK_STRAIN_DELTA14.584726-
DOCK_STRAIN_DELTA23.408833-
DOCK_STRAIN_DELTA10.999886-
DOCK_STRAIN_DELTA13.700856-
DOCK_STRAIN_DELTA15.465546-
DOCK_STRAIN_DELTA16.064479-
DOCK_STRAIN_DELTA30.166706-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS348.10448213200004Da
FORMULAC19H16N4OS-
HBA5-
HBD2-
LOGP4.034840000000003-
MOL_WEIGHT348.431g/mol
QED_SCORE0.423798007049419-
ROTATABLE_BONDS2-
TPSA73.63A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 selection_import_t07 1
native pose available
 0.11430096132212113 -29.7382 12 0.63 - Best pose
T18 T18 selection_import_t18 1
native pose available
 0.8791360147483075 -18.6899 8 0.62 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.2194364801494049 -25.5113 16 0.76 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.5874584481341056 -28.2176 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.8006179207427564 -24.4722 6 0.29 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.4431675101061257 -22.4323 6 0.40 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.478348342907414 -27.4314 6 0.30 - Best pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
602 0.11430096132212113 -1.27135 -29.7382 5 12 12 0.63 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein contact clash; 1 severe cofactor-context clash Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
616 0.8791360147483075 -0.830152 -18.6899 4 13 8 0.62 - - - - no geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 30.2 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
601 1.2194364801494049 -1.02909 -25.5113 4 16 16 0.76 0.20 0.20 0.20 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 23.4 Open pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
612 1.5874584481341056 -1.13378 -28.2176 3 15 15 0.71 0.20 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
595 1.8006179207427564 -1.05666 -24.4722 5 11 6 0.29 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
599 3.4431675101061257 -0.887757 -22.4323 8 13 6 0.40 0.17 0.20 0.20 - no geometry warning; 11 clashes; 2 protein clashes Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
611 4.478348342907414 -1.13978 -27.4314 7 9 6 0.30 0.29 0.20 0.20 - no geometry warning; 12 clashes; 3 protein clashes Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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